Question 1

What is the IUPAC name of 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene?

Accepted Answer

The IUPAC name of 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene (CID 165104507) is 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene.

Question 2

What is the SMILES notation for 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene?

Accepted Answer

The canonical SMILES for 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene is CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)ccc4c3)cc21.O=C1c2cc(-c3cccc4c3sc3ccccc34)ccc2Cc2ccc(-c3cccc4c3sc3ccccc34)cc21.c1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cccc3cccc-4c23)cc1.c1ccc2c(c1)-c1cccc3c(-c4ccc5c(ccc6cc(-c7ccc8c9c(cccc79)-c7ccccc7-8)ccc65)c4)ccc-2c13.c1ccc2cc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8ccc9ccccc9c8)cc7)ccc7ccc4c5c76)cc3)ccc2c1.c1ccc2cc(-c3ccc4cc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)ccc4c3)ccc2c1.

Question 3

What is the InChIKey of 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene?

Accepted Answer

The InChIKey is YXBGJHBIFRTBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30.C46H26.C45H30.C44H26.2C40H24.C38H22OS2.C36H22/c1-3-7-39-29-41(19-13-31(39)5-1)33-9-15-35(16-10-33)43-25-21-37-24-28-46-44(26-22-38-23-27-45(43)47(37)48(38)46)36-17-11-34(12-18-36)42-20-14-32-6-2-4-8-40(32)30-42;1-3-9-37-35(7-1)41-13-5-11-39-33(21-23-43(37)45(39)41)29-17-19-31-27(25-29)15-16-28-26-30(18-20-32(28)31)34-22-24-44-38-10-4-2-8-36(38)42-14-6-12-40(34)46(42)44;1-45(2)41-15-4-3-10-34(41)35-21-20-31(26-42(35)45)29-16-17-30-25-32(19-18-28(30)24-29)33-22-23-40-38-12-6-9-27-8-5-11-37(43(27)38)39-14-7-13-36(33)44(39)40;1-3-31-15-17-35-19-23-37(39-25-21-33(5-1)41(31)43(35)39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38-24-20-36-18-16-32-4-2-6-34-22-26-40(38)44(36)42(32)34;1-3-12-25(13-4-1)38-30-18-9-10-19-31(30)39(26-14-5-2-6-15-26)37-24-34-33(23-36(37)38)32-21-11-20-29-28-17-8-7-16-27(28)22-35(34)40(29)32;1-2-7-27-22-28(15-14-25(27)6-1)29-16-17-31-24-32(19-18-30(31)23-29)33-20-21-38-36-11-4-9-26-8-3-10-35(39(26)36)37-13-5-12-34(33)40(37)38;39-36-32-20-24(26-9-5-11-30-28-7-1-3-13-34(28)40-37(26)30)17-15-22(32)19-23-16-18-25(21-33(23)36)27-10-6-12-31-29-8-2-4-14-35(29)41-38(27)31;1-3-11-23(12-4-1)35-26-17-7-8-18-27(26)36(24-13-5-2-6-14-24)33-22-31-29-20-10-16-25-15-9-19-28(34(25)29)30(31)21-32(33)35/h1-30H;1-26H;3-26H,1-2H3;1-26H;2*1-24H;1-18,20-21H,19H2;1-22H.

Question 4

What are the key properties of 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene?

Accepted Answer

1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene has a molecular weight of 4333.47 g/mol, XLogP of 95.18, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene is sourced from PubChem (CID 165104507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene
PubChem CID	165104507
Molecular Formula	C337H204OS2
Molecular Weight	4333.47 g/mol
Exact Mass	4329.54
IUPAC Name	1,6-bis(4-naphthalen-2-ylphenyl)pyrene;2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]perylene;5,12-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-diphenylhexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene;3-(7-fluoranthen-3-ylphenanthren-2-yl)fluoranthene;3-(6-naphthalen-2-ylnaphthalen-2-yl)perylene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene
SMILES	CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)ccc4c3)cc21.O=C1c2cc(-c3cccc4c3sc3ccccc34)ccc2Cc2ccc(-c3cccc4c3sc3ccccc34)cc21.c1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cccc3cccc-4c23)cc1.c1ccc2c(c1)-c1cccc3c(-c4ccc5c(ccc6cc(-c7ccc8c9c(cccc79)-c7ccccc7-8)ccc65)c4)ccc-2c13.c1ccc2cc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8ccc9ccccc9c8)cc7)ccc7ccc4c5c76)cc3)ccc2c1.c1ccc2cc(-c3ccc4cc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)ccc4c3)ccc2c1
InChI	InChI=1S/C48H30.C46H26.C45H30.C44H26.2C40H24.C38H22OS2.C36H22/c1-3-7-39-29-41(19-13-31(39)5-1)33-9-15-35(16-10-33)43-25-21-37-24-28-46-44(26-22-38-23-27-45(43)47(37)48(38)46)36-17-11-34(12-18-36)42-20-14-32-6-2-4-8-40(32)30-42;1-3-9-37-35(7-1)41-13-5-11-39-33(21-23-43(37)45(39)41)29-17-19-31-27(25-29)15-16-28-26-30(18-20-32(28)31)34-22-24-44-38-10-4-2-8-36(38)42-14-6-12-40(34)46(42)44;1-45(2)41-15-4-3-10-34(41)35-21-20-31(26-42(35)45)29-16-17-30-25-32(19-18-28(30)24-29)33-22-23-40-38-12-6-9-27-8-5-11-37(43(27)38)39-14-7-13-36(33)44(39)40;1-3-31-15-17-35-19-23-37(39-25-21-33(5-1)41(31)43(35)39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38-24-20-36-18-16-32-4-2-6-34-22-26-40(38)44(36)42(32)34;1-3-12-25(13-4-1)38-30-18-9-10-19-31(30)39(26-14-5-2-6-15-26)37-24-34-33(23-36(37)38)32-21-11-20-29-28-17-8-7-16-27(28)22-35(34)40(29)32;1-2-7-27-22-28(15-14-25(27)6-1)29-16-17-31-24-32(19-18-30(31)23-29)33-20-21-38-36-11-4-9-26-8-3-10-35(39(26)36)37-13-5-12-34(33)40(37)38;39-36-32-20-24(26-9-5-11-30-28-7-1-3-13-34(28)40-37(26)30)17-15-22(32)19-23-16-18-25(21-33(23)36)27-10-6-12-31-29-8-2-4-14-35(29)41-38(27)31;1-3-11-23(12-4-1)35-26-17-7-8-18-27(26)36(24-13-5-2-6-14-24)33-22-31-29-20-10-16-25-15-9-19-28(34(25)29)30(31)21-32(33)35/h1-30H;1-26H;3-26H,1-2H3;1-26H;2*1-24H;1-18,20-21H,19H2;1-22H
InChIKey	YXBGJHBIFRTBSM-UHFFFAOYSA-N
XLogP	95.18
TPSA	17.07 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	19
Heavy Atoms	340
Complexity	—

Rule	Value
MW ≤ 500	4333.47
LogP ≤ 5	95.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions