1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C94H70BBrN2O2 — CID 157466294

IUPAC1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c21
InChIInChI=1S/C44H29N.C34H32BNO2.C16H9Br/c1-44(2)36-13-6-5-12-35(36)43-42(44)40(41-33-11-4-3-8-26(33)22-25-37(41)45-43)31-16-14-27(15-17-31)32-23-20-30-19-18-28-9-7-10-29-21-24-34(32)39(30)38(28)29;1-32(2)26-14-10-9-13-25(26)31-30(32)28(29-24-12-8-7-11-21(24)17-20-27(29)36-31)22-15-18-23(19-16-22)35-37-33(3,4)34(5,6)38-35;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h3-25H,1-2H3;7-20H,1-6H3;1-9H
InChIKeyBUNFFIDJNQQCQO-UHFFFAOYSA-N
MW1350.32 g/mol
LogP24.93
Rot. Bonds4

About 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 157466294) has the molecular formula C94H70BBrN2O2 and a molecular weight of 1350.32 g/mol. Its IUPAC name is 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
PubChem CID157466294
Molecular FormulaC94H70BBrN2O2
Molecular Weight1350.32 g/mol
Exact Mass1348.47
IUPAC Name1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c21
InChIInChI=1S/C44H29N.C34H32BNO2.C16H9Br/c1-44(2)36-13-6-5-12-35(36)43-42(44)40(41-33-11-4-3-8-26(33)22-25-37(41)45-43)31-16-14-27(15-17-31)32-23-20-30-19-18-28-9-7-10-29-21-24-34(32)39(30)38(28)29;1-32(2)26-14-10-9-13-25(26)31-30(32)28(29-24-12-8-7-11-21(24)17-20-27(29)36-31)22-15-18-23(19-16-22)35-37-33(3,4)34(5,6)38-35;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h3-25H,1-2H3;7-20H,1-6H3;1-9H
InChIKeyBUNFFIDJNQQCQO-UHFFFAOYSA-N
XLogP24.93
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.32
LogP ≤ 524.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 58050153
N-[4-(4-bromonaphthalen-1-yl)phenyl]-N-(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-3-amine
CID 58161318
2-(4-Bromophenyl)-8-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-4-(4-butylphenyl)-10,10-dioctylindeno[1,2-g]quinoline
CID 58789466
4-(4-Butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 58789468
2-(4-Bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline
CID 58789475
3-(7-Bromo-9,9-dimethylfluoren-2-yl)-9-naphthalen-2-ylcarbazole
CID 59171703
9-(7-Bromo-9,9-dimethylfluoren-2-yl)-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 71251372
19-Bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414657
18-Bromo-5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 88555054
18-Bromo-8-(9,9-dimethylfluoren-2-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
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2-Bromo-11-(9,9-dimethylfluoren-2-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 89550877
21-(7-Bromo-9,9-dimethylfluoren-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 89712226

Frequently Asked Questions

What is the IUPAC name of 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 157466294) is 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is Brc1ccc2ccc3cccc4ccc1c2c34.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c21.
What is the InChIKey of 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The InChIKey is BUNFFIDJNQQCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N.C34H32BNO2.C16H9Br/c1-44(2)36-13-6-5-12-35(36)43-42(44)40(41-33-11-4-3-8-26(33)22-25-37(41)45-43)31-16-14-27(15-17-31)32-23-20-30-19-18-28-9-7-10-29-21-24-34(32)39(30)38(28)29;1-32(2)26-14-10-9-13-25(26)31-30(32)28(29-24-12-8-7-11-21(24)17-20-27(29)36-31)22-15-18-23(19-16-22)35-37-33(3,4)34(5,6)38-35;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h3-25H,1-2H3;7-20H,1-6H3;1-9H.
What are the key properties of 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 1350.32 g/mol, XLogP of 24.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 157466294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).