10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene

C58H33N — CID 146962110

IUPAC10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
SMILESc1cc2ccc3cccc4c(-c5cc6c7ccccc7c(-c7ccc8c(c7)c7ccccc7c7ccc9c%10ccccc%10[nH]c9c78)cc6c6ccccc56)cc(c1)c2c34
InChIInChI=1S/C58H33N/c1-3-16-39-37(14-1)45-27-28-47-43-20-7-8-22-54(43)59-58(47)57(45)46-26-25-35(29-49(39)46)48-31-51-41-18-5-6-19-42(41)52(32-53(51)40-17-4-2-15-38(40)48)50-30-36-13-9-11-33-23-24-34-12-10-21-44(50)56(34)55(33)36/h1-32,59H
InChIKeyAKUBDNNMGIFGCU-UHFFFAOYSA-N
MW743.91 g/mol
LogP16.47
Rot. Bonds2

About 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene

10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene (PubChem CID 146962110) has the molecular formula C58H33N and a molecular weight of 743.91 g/mol. Its IUPAC name is 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene.

Molecular Properties

Compound Name10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
PubChem CID146962110
Molecular FormulaC58H33N
Molecular Weight743.91 g/mol
Exact Mass743.26
IUPAC Name10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
SMILESc1cc2ccc3cccc4c(-c5cc6c7ccccc7c(-c7ccc8c(c7)c7ccccc7c7ccc9c%10ccccc%10[nH]c9c78)cc6c6ccccc56)cc(c1)c2c34
InChIInChI=1S/C58H33N/c1-3-16-39-37(14-1)45-27-28-47-43-20-7-8-22-54(43)59-58(47)57(45)46-26-25-35(29-49(39)46)48-31-51-41-18-5-6-19-42(41)52(32-53(51)40-17-4-2-15-38(40)48)50-30-36-13-9-11-33-23-24-34-12-10-21-44(50)56(34)55(33)36/h1-32,59H
InChIKeyAKUBDNNMGIFGCU-UHFFFAOYSA-N
XLogP16.47
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 516.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene with MolForge

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Related Compounds

19-(9H-carbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162968
1-(3-triphenylen-2-ylphenyl)-9H-carbazole
CID 129197617
17-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433634
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 144703490
17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433565
3-(6-phenylpyren-1-yl)-9H-carbazole
CID 134424912
1-pyren-4-ylpyrene
CID 71343129
10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59622620

Frequently Asked Questions

What is the IUPAC name of 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
The IUPAC name of 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene (CID 146962110) is 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene.
What is the SMILES notation for 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
The canonical SMILES for 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene is c1cc2ccc3cccc4c(-c5cc6c7ccccc7c(-c7ccc8c(c7)c7ccccc7c7ccc9c%10ccccc%10[nH]c9c78)cc6c6ccccc56)cc(c1)c2c34.
What is the InChIKey of 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
The InChIKey is AKUBDNNMGIFGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N/c1-3-16-39-37(14-1)45-27-28-47-43-20-7-8-22-54(43)59-58(47)57(45)46-26-25-35(29-49(39)46)48-31-51-41-18-5-6-19-42(41)52(32-53(51)40-17-4-2-15-38(40)48)50-30-36-13-9-11-33-23-24-34-12-10-21-44(50)56(34)55(33)36/h1-32,59H.
What are the key properties of 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene has a molecular weight of 743.91 g/mol, XLogP of 16.47, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 146962110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).