3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine

C67H49N — CID 154939134

IUPAC3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4C)c4ccccc24)-c2cc4c(c5cccc-3c25)-c2ccc(N(c3ccccc3)c3ccccc3)cc2C4(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C67H49N/c1-42-32-35-51(44(3)38-42)63-53-28-17-18-29-54(53)64(52-36-33-43(2)39-45(52)4)66-58-41-60-62(56-30-19-31-57(61(56)58)65(63)66)55-37-34-50(68(48-24-13-7-14-25-48)49-26-15-8-16-27-49)40-59(55)67(60,46-20-9-5-10-21-46)47-22-11-6-12-23-47/h5-41H,1-4H3
InChIKeyDDCGTDPNWBPYLD-UHFFFAOYSA-N
MW868.14 g/mol
LogP18.04
Rot. Bonds7

About 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine

3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine (PubChem CID 154939134) has the molecular formula C67H49N and a molecular weight of 868.14 g/mol. Its IUPAC name is 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine.

Molecular Properties

Compound Name3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine
PubChem CID154939134
Molecular FormulaC67H49N
Molecular Weight868.14 g/mol
Exact Mass867.39
IUPAC Name3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4C)c4ccccc24)-c2cc4c(c5cccc-3c25)-c2ccc(N(c3ccccc3)c3ccccc3)cc2C4(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C67H49N/c1-42-32-35-51(44(3)38-42)63-53-28-17-18-29-54(53)64(52-36-33-43(2)39-45(52)4)66-58-41-60-62(56-30-19-31-57(61(56)58)65(63)66)55-37-34-50(68(48-24-13-7-14-25-48)49-26-15-8-16-27-49)40-59(55)67(60,46-20-9-5-10-21-46)47-22-11-6-12-23-47/h5-41H,1-4H3
InChIKeyDDCGTDPNWBPYLD-UHFFFAOYSA-N
XLogP18.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine with MolForge

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Related Compounds

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5-N,18-N-bis(4-methylphenyl)-5-N,18-N,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594459
15-[(1Z)-buta-1,3-dienyl]-16-methyl-9,9,14,17-tetraphenyl-N,N-bis(4-phenylphenyl)hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-amine
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N-(3-dimethylphosphanylphenyl)-9-methyl-N-(4-methylphenyl)-7,7-diphenylbenzo[c]fluoren-5-amine
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N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
N-(9,9-diphenylfluoren-2-yl)-21,21-dimethyl-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 155298745
5-N-(6H-benzo[c]chromen-3-yl)-7,7-bis(3-methylphenyl)-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
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N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-amine
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CID 139762405
5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594439

Frequently Asked Questions

What is the IUPAC name of 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine?
The IUPAC name of 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine (CID 154939134) is 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine.
What is the SMILES notation for 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine?
The canonical SMILES for 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine is Cc1ccc(-c2c3c(c(-c4ccc(C)cc4C)c4ccccc24)-c2cc4c(c5cccc-3c25)-c2ccc(N(c3ccccc3)c3ccccc3)cc2C4(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine?
The InChIKey is DDCGTDPNWBPYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49N/c1-42-32-35-51(44(3)38-42)63-53-28-17-18-29-54(53)64(52-36-33-43(2)39-45(52)4)66-58-41-60-62(56-30-19-31-57(61(56)58)65(63)66)55-37-34-50(68(48-24-13-7-14-25-48)49-26-15-8-16-27-49)40-59(55)67(60,46-20-9-5-10-21-46)47-22-11-6-12-23-47/h5-41H,1-4H3.
What are the key properties of 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine?
3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine has a molecular weight of 868.14 g/mol, XLogP of 18.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(2,4-dimethylphenyl)-N,N,24,24-tetraphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaen-21-amine is sourced from PubChem (CID 154939134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).